N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide

C18H27BrN2O2 — CID 100578798

IUPACN-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCC
InChIInChI=1S/C18H27BrN2O2/c1-4-6-12-20-18(23)14(3)21(17(22)7-5-2)13-15-8-10-16(19)11-9-15/h8-11,14H,4-7,12-13H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyWVEZLZZBDPLHBS-AWEZNQCLSA-N
MW383.33 g/mol
LogP3.88
Rot. Bonds9

About N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100578798) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100578798
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC NameN-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCC
InChIInChI=1S/C18H27BrN2O2/c1-4-6-12-20-18(23)14(3)21(17(22)7-5-2)13-15-8-10-16(19)11-9-15/h8-11,14H,4-7,12-13H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyWVEZLZZBDPLHBS-AWEZNQCLSA-N
XLogP3.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
(2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100577892
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100577435
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide
CID 133257632
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butylpropanamide
CID 100572611
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100577934
2-[benzyl(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 132701689
(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 100572903
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100576717
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100735738
N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100529470
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100572677

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide (CID 100578798) is N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCC.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is WVEZLZZBDPLHBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-4-6-12-20-18(23)14(3)21(17(22)7-5-2)13-15-8-10-16(19)11-9-15/h8-11,14H,4-7,12-13H2,1-3H3,(H,20,23)/t14-/m0/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 383.33 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100578798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).